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Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description
(Elsevier, 2015-10)
Structure-based virtual screening is currently an established tool in drug lead discovery projects. Although in the last years the field saw an impressive progress in terms of algorithm development, computational performance, ...
Structure-based drug design strategies in medicinal chemistry
(Bentham ScienceSharjah, 2009-06)
A broad variety of medicinal chemistry approaches can be used for the identification of hits, generation of
leads, as well as to accelerate the development of high quality drug candidates. Structure-based drug design ...
Virtual Screening Applications in the Search of Novel Antiepileptic Drug Candidates
(Springer, 2016)
Virtual screening (VS) encompasses a wide spectrum of computational approaches oriented to prioritize which compounds from chemical libraries or repositories will be subjected to experimental in vitro and in vivo testing. ...
Virtual screening and its integration with modern drug design technologies
(Bentham Science PublishingSharjah, 2008-01)
Drug discovery is a highly complex and costly process, which demands integrated efforts in several relevant aspects involving innovation, knowledge, information, technologies, expertise, R&D investments and management ...
MPO Inhibitors Selected by Virtual Screening
(WILEY-BLACKWELL, 2011)
The hemeprotein myeloperoxidase (MPO) participates in innate immune defense through its ability to generate potent microbicidal oxidants. However, these oxidants are also key mediators of the tissue damage associated with ...
In silico screening of HIV-1 non-nucleoside reverse transcriptase and protease inhibitors
(ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER, 2008)
Two targets, reverse transcriptase (RT) and protease from HIV-1, were used during the past two decades to the discovery of non-nucleoside reverse transcriptase inhibitors (NNRTI) and protease inhibitors (PI) that belong ...
Virtual screening of antibacterial compounds by similarity search of Enoyl-ACP reductase (FabI) inhibitors
(2019-01-01)
Aim: Antibiotic resistance is an alarming issue, as multidrug-resistant bacteria are growing worldwide, hence the decrease of therapeutic potential of available antibiotic arsenal. Among these bacteria, Staphylococcus ...
DockBench: An integrated informatic platform bridging the gap between the robust validation of docking protocols and virtual screening simulations
(Molecular Diversity Preservation International, 2015-06-29)
Virtual screening (VS) is a computational methodology that streamlines the drug discovery process by reducing costs and required resources through the in silico identification of potential drug candidates. Structure-based ...
Identification of potent bovine viral diarrhea virus inhibitors by a structure-based virtual screening approach
(Elsevier, 2019-01)
Bovine viral diarrhea virus (BVDV) is a pestivirus whose infection in cattle is globally distributed. The use of antivirals could complement vaccination as a tool of control and reduce economic losses. The RNA-dependent ...